qtm-iisc / CoFFEELinks
Corrections for formation energy and eigenvalues for charged defect simulations
☆14Updated 2 years ago
Alternatives and similar repositories for CoFFEE
Users that are interested in CoFFEE are comparing it to the libraries listed below
Sorting:
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- Tools required to calculate the SLME of materials☆13Updated last year
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated 2 months ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 8 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated 2 years ago
- Projected Electronic Bands in Quantum Espresso☆14Updated 3 months ago
- WanTiBEXOS code repository☆14Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆21Updated 5 months ago
- Effective mass calculation with DFT☆16Updated last year
- Calculate 3rd order elastic constant.☆13Updated 7 months ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated 3 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 9 months ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆25Updated 5 years ago
- Magnetic critical temperature Calculator☆17Updated last year
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆19Updated 5 years ago
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- Visualizations☆14Updated 3 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated last month
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Updated 5 years ago
- extract third order force constants from TDEP output☆10Updated 5 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Interfacial heat conductance☆12Updated last year
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆23Updated 5 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated this week
- topoPhonon package is a python package that allows users to calculate topological properties (berry phase, berry curvature, wannier charg…☆24Updated last week